4-benzylmorpholine-2-carbothioamide

• ChemBase ID: 268703
• Molecular Formular: C12H16N2OS
• Molecular Mass: 236.33324
• Monoisotopic Mass: 236.09833414
• SMILES: C1(C(=S)N)CN(Cc2ccccc2)CCO1
• Canonical SMILES: NC(=S)C1OCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C12H16N2OS/c13-12(16)11-9-14(6-7-15-11)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H2,13,16)
• InChIKey: CTMPIXXXJGQABE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzylmorpholine-2-carbothioamide
• IUPAC Traditional name: 4-benzylmorpholine-2-carbothioamide
• Synonyms: 4-benzylmorpholine-2-carbothioamide

Database IDs

• MDL Number: MFCD09953990
• PubChem SID: 164324613
• PubChem CID: 47003396

CALCULATED PROPERTIES

• Acid pKa: 10.658636
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.47286385
• LogD (pH = 7.4): 1.1386738
• Log P: 1.4690087
• Molar Refractivity: 69.3182 cm^3
• Polarizability: 27.45369 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 1.311

Product Information

• Purity: 95%